2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 772779
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n1(nnnc1C)c1ccc(CC(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N1CCCC1)Cc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C20H26N6O2/c1-15-21-22-23-26(15)18-6-4-16(5-7-18)14-19(27)24-12-8-17(9-13-24)20(28)25-10-2-3-11-25/h4-7,17H,2-3,8-14H2,1H3
• InChIKey: NBNLKEVARYYODQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
• 别名: 1-{[4-(5-methyl-1H-tetrazol-1-yl)phenyl]acetyl}-4-(1-pyrrolidinylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5312096
• LogD (pH = 7.4): 0.5312103
• Log P: 0.5312103
• 摩尔折射率: 107.8953 cm^3
• 极化性: 40.491013 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.89
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4